ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate

C22H35NO5 — CID 22480788

IUPACethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H35NO5/c1-5-26-21(25)18-15-27-20(23-18)17(14-19(24)28-22(2,3)4)13-9-12-16-10-7-6-8-11-16/h15-17H,5-14H2,1-4H3
InChIKeyBKBAQHIHGCAHQN-UHFFFAOYSA-N
MW393.52 g/mol
LogP5.42
Rot. Bonds9

About ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate

ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 22480788) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate
PubChem CID22480788
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H35NO5/c1-5-26-21(25)18-15-27-20(23-18)17(14-19(24)28-22(2,3)4)13-9-12-16-10-7-6-8-11-16/h15-17H,5-14H2,1-4H3
InChIKeyBKBAQHIHGCAHQN-UHFFFAOYSA-N
XLogP5.42
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate (CID 22480788) is ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is BKBAQHIHGCAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-5-26-21(25)18-15-27-20(23-18)17(14-19(24)28-22(2,3)4)13-9-12-16-10-7-6-8-11-16/h15-17H,5-14H2,1-4H3.
What are the key properties of ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate?
ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 393.52 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).